1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium

C76H129F3N10O+4 — CID 157309994

IUPAC1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)OC(C)(c1cccc[n+]1C(C)C)C(F)(F)F.CC(C)n1c(-c2cccc[n+]2C(C)C)nc2ccccc21.CC(C)n1ccnc1-c1cccc[n+]1C(C)(C)C.CC(C)n1nccc1-c1cccc[n+]1C(C)(C)C
InChIInChI=1S/C18H22N3.2C15H22N3.C14H21F3NO.7C2H6/c1-13(2)20-12-8-7-11-17(20)18-19-15-9-5-6-10-16(15)21(18)14(3)4;1-12(2)18-14(9-10-16-18)13-8-6-7-11-17(13)15(3,4)5;1-12(2)17-11-9-16-14(17)13-8-6-7-10-18(13)15(3,4)5;1-10(2)18-9-7-6-8-12(18)13(5,14(15,16)17)19-11(3)4;7*1-2/h5-14H,1-4H3;2*6-12H,1-5H3;6-11H,1-5H3;7*1-2H3/q4*+1;;;;;;;
InChIKeyPCJBZBRJYBLCGA-UHFFFAOYSA-N
MW1255.93 g/mol
LogP21.44
Rot. Bonds11

About 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium

1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium (PubChem CID 157309994) has the molecular formula C76H129F3N10O+4 and a molecular weight of 1255.93 g/mol. Its IUPAC name is 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium
PubChem CID157309994
Molecular FormulaC76H129F3N10O+4
Molecular Weight1255.93 g/mol
Exact Mass1255.03
IUPAC Name1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)OC(C)(c1cccc[n+]1C(C)C)C(F)(F)F.CC(C)n1c(-c2cccc[n+]2C(C)C)nc2ccccc21.CC(C)n1ccnc1-c1cccc[n+]1C(C)(C)C.CC(C)n1nccc1-c1cccc[n+]1C(C)(C)C
InChIInChI=1S/C18H22N3.2C15H22N3.C14H21F3NO.7C2H6/c1-13(2)20-12-8-7-11-17(20)18-19-15-9-5-6-10-16(15)21(18)14(3)4;1-12(2)18-14(9-10-16-18)13-8-6-7-11-17(13)15(3,4)5;1-12(2)17-11-9-16-14(17)13-8-6-7-10-18(13)15(3,4)5;1-10(2)18-9-7-6-8-12(18)13(5,14(15,16)17)19-11(3)4;7*1-2/h5-14H,1-4H3;2*6-12H,1-5H3;6-11H,1-5H3;7*1-2H3/q4*+1;;;;;;;
InChIKeyPCJBZBRJYBLCGA-UHFFFAOYSA-N
XLogP21.44
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.93
LogP ≤ 521.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium with MolForge

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Related Compounds

4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032901
4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032902
US9725449, Example 170
CID 122686425
3-[4-[5-[(4-Fluorophenyl)-methoxymethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 168264014
Benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68178062
8-(4-fluoro-2-methylphenyl)-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine
CID 90175298
(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine
CID 157044540
1-Tert-butyl-2-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-methylpyridin-1-ium;1-tert-butyl-2-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)pyridin-1-ium;1-tert-butyl-2-(1-propan-2-ylpyrrol-2-yl)pyridin-1-ium;2-(1-tert-butylpyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium
CID 157746672
1-Tert-butyl-2-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-methylpyridin-1-ium;1-tert-butyl-2-(1,3-ditert-butylpyrazol-5-yl)pyridin-1-ium;1-tert-butyl-2-(1-propan-2-ylpyrrol-2-yl)pyridin-1-ium;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)indole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium
CID 157777002
3-(1,1-Difluoroethyl)-1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;2-(3,3-dimethylbutyl)triazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylpyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;3-methyl-1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;1-[(2-methylpropan-2-yl)oxy]-5-phenyltetrazole
CID 159215064
3-(1,1-Difluoroethyl)-1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylpyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;3-methyl-1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;1-[(2-methylpropan-2-yl)oxy]-5-phenyltetrazole
CID 159352795
1-Tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;ethane;2-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)-1-propan-2-ylpyridin-1-ium;methane;1-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole
CID 159790938

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium?
The IUPAC name of 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium (CID 157309994) is 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium?
The canonical SMILES for 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium is CC.CC.CC.CC.CC.CC.CC.CC(C)OC(C)(c1cccc[n+]1C(C)C)C(F)(F)F.CC(C)n1c(-c2cccc[n+]2C(C)C)nc2ccccc21.CC(C)n1ccnc1-c1cccc[n+]1C(C)(C)C.CC(C)n1nccc1-c1cccc[n+]1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium?
The InChIKey is PCJBZBRJYBLCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3.2C15H22N3.C14H21F3NO.7C2H6/c1-13(2)20-12-8-7-11-17(20)18-19-15-9-5-6-10-16(15)21(18)14(3)4;1-12(2)18-14(9-10-16-18)13-8-6-7-11-17(13)15(3,4)5;1-12(2)17-11-9-16-14(17)13-8-6-7-10-18(13)15(3,4)5;1-10(2)18-9-7-6-8-12(18)13(5,14(15,16)17)19-11(3)4;7*1-2/h5-14H,1-4H3;2*6-12H,1-5H3;6-11H,1-5H3;7*1-2H3/q4*+1;;;;;;;.
What are the key properties of 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium?
1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium has a molecular weight of 1255.93 g/mol, XLogP of 21.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;1-tert-butyl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;ethane;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole;1-propan-2-yl-2-(1,1,1-trifluoro-2-propan-2-yloxypropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 157309994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).